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NCID-ZINC02022250

 MMsINC code: MMs02377655
Type: Neutral
Formula: C11H20N+
SMILES:   [NH+]1(CCCCC1)C1CCCC=C1
InChI:   InChI=1/C11H19N/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h3,7,11H,1-2,4-6,8-10H2/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.91809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.288 g/mol  logS: -1.47176  SlogP: 1.1639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960488  Sterimol/B1: 3.08132  Sterimol/B2: 3.11917  Sterimol/B3: 3.57159
  Sterimol/B4: 3.96802  Sterimol/L: 12.1554 
 
 Surface and Volume Properties
  Accessible surface: 391.594  Positive charged surface: 323.378  Negative charged surface: 68.2169  Volume: 194.625
  Hydrophobic surface: 346.646  Hydrophilic surface: 44.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02377656
NCID-ZINC02022250